Molecule FYI-1009089

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A

Molecule Summary:

ID: FYI-1009089
Names:
InChIKey: JTIONOBNLAFEGU-UHFFFAOYSA-N
SMILES: CCNCCc1c[nH]c2cccc(OP(=O)(O)O)c12

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009089 Edit

Molecule Structure InChIKey: JTIONOBNLAFEGU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCNCCc1c[nH]c2cccc(OP(=O)(O)O)c12

Download SDF Download SVG Structure in 2D SDF:

FYI-1009089
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.0060    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    3.8821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    4.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    2.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 18  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009089-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.8965   -0.0800    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -0.0790    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.2963    0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    1.3230    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.7638    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    2.8036   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    2.9096    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    2.8740    0.6411 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496    2.7317   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    2.6354   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3724    2.5019   -2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    2.4767   -3.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.5733   -2.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    2.6282   -3.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    1.8404   -4.4711 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    0.9091   -3.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    3.1232   -4.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    1.0526   -5.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247    2.7011   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -1.1060    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.3683   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    0.4789    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -0.6589   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.5668    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.8252    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.7528   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    0.8420    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    3.3343    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    3.2679   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    2.9983    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428    2.9322    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6621    2.6709   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037    2.4341   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    2.4114   -4.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    3.0314   -4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.4665   -5.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1365👍, 0💬